12-[[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]carbonylamino]dodecyl 4-methylbenzenesulfonate

Systemtic Name: 12-[[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]carbonylamino]dodecyl 4-methylbenzenesulfonate Openeye Name: 12-[[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]amino]dodecyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 12-[[[6-(4-ethyl-1-piperazinyl)-3-pyridinyl]-oxomethyl]amino]dodecyl ester IUPAC Name: 12-[[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]amino]dodecyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 12-[[6-(4-ethylpiperazino)nicotinoyl]amino]dodecyl ester Formula: C31H48N4O4S MolecularWeight: 572.80222

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC=C(C=C2)C(=O)NCCCCCCCCCCCCOS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCN1CCN(CC1)C2=NC=C(C=C2)C(=O)NCCCCCCCCCCCCOS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C31H48N4O4S/c1-3-34-21-23-35(24-22-34)30-19-16-28(26-33-30)31(36)32-20-12-10-8-6-4-5-7-9-11-13-25-39-40(37,38)29-17-14-27(2)15-18-29/h14-19,26H,3-13,20-25H2,1-2H3,(H,32,36)